Oxide–and silicate–water interfaces and their roles in technology and the environment
Interfacial reactions drive all elemental cycling on Earth and play pivotal roles in human
activities such as agriculture, water purification, energy production and storage …
activities such as agriculture, water purification, energy production and storage …
Investigations of water/oxide interfaces by molecular dynamics simulations
Water/oxide interfaces are ubiquitous on earth and show significant influence on many
chemical processes. For example, understanding water and solute adsorption as well as …
chemical processes. For example, understanding water and solute adsorption as well as …
Water structure in the electrical double layer and the contributions to the total interfacial potential at different surface charge densities
B Rehl, E Ma, S Parshotam… - Journal of the …, 2022 - ACS Publications
The electric double layer governs the processes of all charged surfaces in aqueous
solutions; however, elucidating the structure of the water molecules is challenging for even …
solutions; however, elucidating the structure of the water molecules is challenging for even …
Advanced characterization in clean water technologies
Desalination technologies, which remove solutes from water, are essential to the purification
of water for agricultural and industrial purposes and for potable use. While a variety of …
of water for agricultural and industrial purposes and for potable use. While a variety of …
Challenges of modeling nanostructured materials for photocatalytic water splitting
Understanding the water splitting mechanism in photocatalysis is a rewarding goal as it will
allow producing clean fuel for a sustainable life in the future. However, identifying the …
allow producing clean fuel for a sustainable life in the future. However, identifying the …
Similarities and differences between potassium and ammonium ions in liquid water: a first-principles study
Understanding ion solvation in liquid water is critical in optimizing materials for a wide
variety of emerging technologies, including water desalination and purification. In this work …
variety of emerging technologies, including water desalination and purification. In this work …
Density Functional Theory and Thermodynamics Modeling of Inner-Sphere Oxyanion Adsorption on the Hydroxylated α-Al2O3(001) Surface
The inner-sphere adsorption of AsO43–, PO43–, and SO42–on the hydroxylated α-Al2O3
(001) surface was modeled with the goal of adapting a density functional theory (DFT) and …
(001) surface was modeled with the goal of adapting a density functional theory (DFT) and …
Calcite (104) surface–electrolyte structure: A 3D comparison of surface X-ray diffraction and simulations
SJT Brugman, P Raiteri, P Accordini… - The Journal of …, 2020 - ACS Publications
Adsorption and incorporation of ions are known to influence the morphology and growth of
calcite. Using surface X-ray diffraction, the interfacial structure of calcite in contact with …
calcite. Using surface X-ray diffraction, the interfacial structure of calcite in contact with …
Validating first-principles molecular dynamics calculations of oxide/water interfaces with x-ray reflectivity data
KJ Harmon, K Letchworth-Weaver, AP Gaiduk… - Physical Review …, 2020 - APS
Metal oxide/water interfaces play a crucial role in many electrochemical and photocatalytic
processes, such as photoelectrochemical water splitting, the creation of fuel from sunlight …
processes, such as photoelectrochemical water splitting, the creation of fuel from sunlight …
A review of recent developments in molecular dynamics simulations of the photoelectrochemical water splitting process
In this review, we provide a short overview of the Molecular Dynamics (MD) method and how
it can be used to model the water splitting process in photoelectrochemical hydrogen …
it can be used to model the water splitting process in photoelectrochemical hydrogen …